[
  {
    "molid": "mol28650",
    "smiles": "Nc1c(S(=O)(=O)O)ccc2c1C(=O)c1ccccc1C2=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1c(S(=O)(=O)O)ccc2c1C(=O)c1ccccc1C2=O",
        "std_free_energy": -0.7319393157958984,
        "relative_population": 0.9986759779441121
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1c(S(=O)(=O)[O-])ccc2c1C(=O)c1ccccc1C2=O",
        "std_free_energy": -9.811674118041992,
        "relative_population": 0.9999994332773247
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.79,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]